DFT investigation of molybdenum (oxo)carbide formation from MoO _3

Rutkowska-Zbik D.; Grybos R.; Tokarz-Sobieraj R.

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DFT investigation of molybdenum (oxo)carbide formation from MoO _3

机译：DFT研究MoO _3生成的碳化钼

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The present paper summarizes theoretical investigations of geometry and electronic structure of (oxo)carbide, whose formation is modeled by systematic replacement of lattice oxygen atoms in MoO _3 by carbon atoms or by CH _2 groups. Both, in bulk and in the small surface cluster, the formation of molybdenum (oxo)carbide is accompanied by by-products observed in experiment, namely C _2 species and CO. The present theoretical studies reveal that these are formed without reaction barrier, even though in bulk the atom mobility is limited. The thermodynamic considerations based on the obtained DFT results indicate that the process of MoO _3 reduction to yield (oxo)carbides is endoenergetic and there is no synergy between the amount of carbon already introduced to the system and the energetic cost of replacing oxygen atoms by CH _2.

机译：本文概述了（氧代）碳化物的几何结构和电子结构的理论研究，其形成是通过用碳原子或CH _2基团系统取代MoO _3中的晶格氧原子来进行的。无论是在整体上还是在小的表面簇中，碳化（羰基）碳化物都伴随着实验中观察到的副产物，即C _2和CO。目前的理论研究表明，这些副产物的形成没有反应障碍，甚至尽管整体上原子迁移率受到限制。基于获得的DFT结果的热力学考虑表明，MoO _3还原生成（羰基）碳化物的过程是内能的，并且已经引入系统的碳量与用CH取代氧原子的能量成本之间没有协同作用_2。

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《Structural Chemistry》 |2012年第5期|共8页
作者
Rutkowska-Zbik D.; Grybos R.; Tokarz-Sobieraj R.;
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正文语种 eng
中图分类结构化学;
关键词
Aromatization of methane; DFT; Mo_2C; MoO_3; ZSM-5;

机译：甲烷芳构化;DFT;Mo_2C;MoO_3;ZSM-5;

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1. DFT investigation of molybdenum (oxo)carbide formation from MoO3 [J] . Dorota Rutkowska-Zbik, Robert Grybos, Renata Tokarz-Sobieraj Structural Chemistry . 2012,第5期

机译：DFT研究由MoO3形成碳化钼
2. A novel route to nanosized molybdenum boride and carbide and/or metallic molybdenum by thermo-synthesis method from MoO3, KBH4, and CCl4 [J] . Li YZ., Fan YN., Chen Y. International Journal of Quantum Chemistry . 2003,第1期

机译：由MoO3，KBH4和CCl4热合成方法制备纳米级硼化钼和碳化物和/或金属钼的新途径
3. Formation of ternary lead-molybdenum oxides PbMoO4, PbMo2O7, Pb2MoO5 and PbMo3O10 in the gas phase: A mass spectrometric and quantum chemical investigation [J] . Kunkel K., Milke E., Binnewies M. International journal of mass spectrometry . 2014,第Null期

机译：气相中三元铅钼氧化物PbMoO4，PbMo2O7，Pb2MoO5和PbMo3O10的形成：质谱和量子化学研究
4. Ultrasensitive ammonia (NH3) gas sensor: DFT Simulation-Directed Selection of High-Performance Metal-Doped Molybdenum Tri-oxide (α-MoO_3) Nanoribbons for NH3 Detection [C] . Dongwook Kwak, Henry Sokol, Bryan P. Moser, IEEE Sensors . 2019

机译：超敏感氨（NH3）气体传感器：DFT模拟 - 用于NH3检测的高性能金属掺杂钼三氧化物（α-MOO_3）纳米波动
5. Characterization and investigation of molybdenum carbides on activated carbon as hydrogenation catalysts. [D] . Clark, Christopher H. 2005

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6. Synthesis spectroscopic investigation molecular docking and DFT studies of novel (2Z4Z)-24-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA) [O] . Poornima Devi, Shaheen Fatma, Shraddha Shukla, 2018

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7. DFT investigation of molybdenum (oxo)carbide formation from MoO3 [O] . Dorota Rutkowska-Zbik, Robert Grybos, Renata Tokarz-Sobieraj 2012

机译：DFT研究由MoO3生成碳化钼
8. Kinetic Study of the Formation of the Oxo Diperoxo Complexes of Molybdenum(VI) and Tungsten(VI) and their Reduction by Iron(II), Europium(II), the Methyl Viologen Radical Cation, and the Dithionite Ion. [R] . 1989

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DFT investigation of molybdenum (oxo)carbide formation from MoO _3

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